N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide

C22H17N3O3S — CID 40508282

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccccc1C(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C22H17N3O3S/c1-14-5-2-3-7-16(14)21(26)25(12-15-6-4-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3
InChIKeyBLRGJEVTHIIZTG-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.58
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40508282) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40508282
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccccc1C(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C22H17N3O3S/c1-14-5-2-3-7-16(14)21(26)25(12-15-6-4-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3
InChIKeyBLRGJEVTHIIZTG-UHFFFAOYSA-N
XLogP4.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572559
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 40995611
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572572
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 40983620
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 43966190
5-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40995565
(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43968052
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-piperidin-1-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966148
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983663

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 40508282) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccccc1C(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is BLRGJEVTHIIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-14-5-2-3-7-16(14)21(26)25(12-15-6-4-8-23-11-15)22-24-17-9-18-19(28-13-27-18)10-20(17)29-22/h2-11H,12-13H2,1H3.
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 403.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).